CID 4737

Pentobarbital

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₃

SMILES

CCCC(C)C1(C(=O)NC(=O)NC1=O)CC

InChI

InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

InChIKey

WEXRUCMBJFQVBZ-UHFFFAOYSA-N

Compound name

5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 10761
References: 158715
Patents: 226.13174 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.13902	151.4
[M+Na]+	249.12096	158.3
[M-H]-	225.12446	149.3
[M+NH4]+	244.16556	167.8
[M+K]+	265.09490	155.2
[M+H-H2O]+	209.12900	145.9
[M+HCOO]-	271.12994	165.6
[M+CH3COO]-	285.14559	186.4
[M+Na-2H]-	247.10641	152.8
[M]+	226.13119	148.3
[M]-	226.13229	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe